REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.852 176.300 -0.748 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.908 0.000 0.988 1 M CB 0.000 31.428 32.600 -1.953 0.000 1.302 2 N N -0.237 118.082 118.700 -0.635 0.000 3.106 2 N HA 0.514 5.254 4.740 -0.001 0.000 0.253 2 N C -0.044 175.340 175.510 -0.210 0.000 1.506 2 N CA -0.835 52.069 53.050 -0.242 0.000 0.876 2 N CB 0.708 39.172 38.487 -0.037 0.000 1.452 2 N HN 0.455 nan 8.380 nan 0.000 0.542 3 I N -0.257 120.277 120.570 -0.061 0.000 2.286 3 I HA 0.047 4.216 4.170 -0.001 0.000 0.248 3 I C 1.109 177.062 176.117 -0.274 0.000 1.115 3 I CA 1.323 62.521 61.300 -0.170 0.000 1.392 3 I CB -0.538 37.318 38.000 -0.240 0.000 1.065 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.983 120.856 119.950 -0.129 0.000 2.102 4 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 4 F C 2.512 178.353 175.800 0.068 0.000 1.105 4 F CA 1.861 59.828 58.000 -0.055 0.000 1.239 4 F CB -0.769 38.180 39.000 -0.085 0.000 0.991 4 F HN 0.090 nan 8.300 nan 0.000 0.474 5 E N -0.116 120.143 120.200 0.098 0.000 2.110 5 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 5 E C 2.199 178.737 176.600 -0.104 0.000 0.988 5 E CA 1.332 57.718 56.400 -0.023 0.000 0.804 5 E CB -0.290 29.325 29.700 -0.142 0.000 0.745 5 E HN 0.432 nan 8.360 nan 0.000 0.458 6 M N 0.632 120.083 119.600 -0.248 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.110 178.322 176.300 -0.147 0.000 1.069 6 M CA 1.549 56.621 55.300 -0.380 0.000 1.117 6 M CB 0.012 32.325 32.600 -0.478 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.303 120.865 121.223 -0.093 0.000 2.217 7 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 7 L C 2.598 179.425 176.870 -0.072 0.000 1.107 7 L CA 0.726 55.511 54.840 -0.091 0.000 0.783 7 L CB -0.536 41.399 42.059 -0.206 0.000 0.919 7 L HN 0.317 nan 8.230 nan 0.000 0.442 8 R N 0.958 121.456 120.500 -0.003 0.000 2.081 8 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 8 R C 1.981 178.250 176.300 -0.052 0.000 1.131 8 R CA 1.707 57.740 56.100 -0.110 0.000 0.960 8 R CB -0.596 29.699 30.300 -0.009 0.000 0.856 8 R HN 0.269 nan 8.270 nan 0.000 0.436 9 I N 0.457 121.037 120.570 0.017 0.000 2.202 9 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 9 I C 1.408 177.568 176.117 0.072 0.000 1.091 9 I CA 1.624 62.964 61.300 0.066 0.000 1.368 9 I CB -0.282 37.824 38.000 0.176 0.000 1.058 9 I HN 0.177 nan 8.210 nan 0.000 0.410 10 D N 0.229 120.689 120.400 0.101 0.000 2.224 10 D HA -0.109 4.531 4.640 -0.001 0.000 0.205 10 D C 2.027 178.365 176.300 0.063 0.000 0.965 10 D CA 0.963 55.027 54.000 0.106 0.000 0.852 10 D CB -0.004 40.891 40.800 0.158 0.000 0.947 10 D HN 0.345 nan 8.370 nan 0.000 0.494 11 E N -0.071 120.137 120.200 0.013 0.000 2.389 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.199 11 E C 1.308 177.914 176.600 0.010 0.000 0.978 11 E CA 0.413 56.836 56.400 0.039 0.000 0.912 11 E CB 0.933 30.644 29.700 0.019 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.593 110.365 108.800 -0.047 0.000 2.782 12 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G C -1.041 173.803 174.900 -0.093 0.000 1.372 12 G CA -0.171 44.886 45.100 -0.072 0.000 0.862 12 G HN 0.157 nan 8.290 nan 0.000 0.547 13 L N 0.073 121.240 121.223 -0.093 0.000 2.482 13 L HA 0.843 5.182 4.340 -0.001 0.000 0.269 13 L C -0.163 176.663 176.870 -0.072 0.000 0.967 13 L CA -0.668 54.131 54.840 -0.069 0.000 0.851 13 L CB 1.556 43.576 42.059 -0.064 0.000 1.242 13 L HN 0.793 nan 8.230 nan 0.000 0.404 14 R N 5.573 126.053 120.500 -0.035 0.000 2.532 14 R HA 0.496 4.835 4.340 -0.001 0.000 0.297 14 R C -0.031 176.319 176.300 0.084 0.000 0.984 14 R CA -0.702 55.375 56.100 -0.038 0.000 0.884 14 R CB 1.914 32.061 30.300 -0.255 0.000 1.182 14 R HN 0.692 nan 8.270 nan 0.000 0.442 15 L N 1.567 122.827 121.223 0.060 0.000 2.592 15 L HA 0.198 4.538 4.340 -0.001 0.000 0.227 15 L C 0.094 177.017 176.870 0.089 0.000 1.127 15 L CA 0.679 55.562 54.840 0.071 0.000 0.884 15 L CB -0.097 41.985 42.059 0.038 0.000 1.065 15 L HN 0.331 nan 8.230 nan 0.000 0.457 16 K N 0.645 121.116 120.400 0.117 0.000 2.203 16 K HA 0.486 4.805 4.320 -0.001 0.000 0.251 16 K C -0.335 176.387 176.600 0.203 0.000 0.944 16 K CA -0.897 55.463 56.287 0.121 0.000 0.829 16 K CB 2.598 35.153 32.500 0.091 0.000 1.125 16 K HN -0.109 nan 8.250 nan 0.000 0.430 17 I N 3.399 124.057 120.570 0.147 0.000 2.826 17 I HA -0.143 4.027 4.170 -0.001 0.000 0.295 17 I C -0.156 176.119 176.117 0.263 0.000 1.213 17 I CA 0.568 61.957 61.300 0.149 0.000 1.436 17 I CB -0.334 37.691 38.000 0.043 0.000 1.348 17 I HN 0.580 nan 8.210 nan 0.000 0.570 18 Y N 3.937 124.337 120.300 0.165 0.000 2.644 18 Y HA 0.676 5.225 4.550 -0.001 0.000 0.338 18 Y C -1.151 174.851 175.900 0.171 0.000 1.119 18 Y CA -1.629 56.562 58.100 0.153 0.000 1.060 18 Y CB 0.901 39.416 38.460 0.090 0.000 1.294 18 Y HN 0.266 nan 8.280 nan 0.000 0.472 19 K N 2.117 122.627 120.400 0.183 0.000 2.156 19 K HA 0.229 4.548 4.320 -0.001 0.000 0.271 19 K C -0.752 175.905 176.600 0.095 0.000 0.995 19 K CA -0.825 55.451 56.287 -0.019 0.000 0.890 19 K CB 0.896 33.333 32.500 -0.105 0.000 1.073 19 K HN 0.786 nan 8.250 nan 0.000 0.454 20 D N 0.341 120.726 120.400 -0.024 0.000 2.398 20 D HA -0.075 4.565 4.640 -0.001 0.000 0.264 20 D C 1.077 177.400 176.300 0.039 0.000 1.263 20 D CA -0.228 53.827 54.000 0.091 0.000 1.037 20 D CB -0.008 40.828 40.800 0.060 0.000 1.101 20 D HN 0.574 nan 8.370 nan 0.000 0.551 21 T N -3.209 111.378 114.554 0.054 0.000 2.962 21 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 21 T C 1.077 175.735 174.700 -0.070 0.000 1.088 21 T CA 0.823 62.929 62.100 0.010 0.000 1.127 21 T CB -0.207 68.687 68.868 0.042 0.000 0.883 21 T HN 0.351 nan 8.240 nan 0.000 0.493 22 E N 0.849 120.959 120.200 -0.150 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.620 177.868 176.600 -0.587 0.000 1.049 22 E CA 0.581 56.769 56.400 -0.353 0.000 0.870 22 E CB 0.151 29.616 29.700 -0.391 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 0.897 109.448 108.800 -0.415 0.000 2.141 23 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.231 23 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.231 23 G C -0.103 174.546 174.900 -0.419 0.000 0.984 23 G CA -0.135 44.730 45.100 -0.391 0.000 0.660 23 G HN 0.283 nan 8.290 nan 0.000 0.525 24 Y N -0.273 119.912 120.300 -0.192 0.000 2.323 24 Y HA 0.564 5.113 4.550 -0.001 0.000 0.331 24 Y C 0.937 176.687 175.900 -0.249 0.000 1.092 24 Y CA -1.442 56.519 58.100 -0.231 0.000 1.150 24 Y CB 0.832 39.220 38.460 -0.120 0.000 1.200 24 Y HN 0.175 nan 8.280 nan 0.000 0.472 25 Y N 1.992 122.336 120.300 0.074 0.000 2.620 25 Y HA 0.131 4.680 4.550 -0.001 0.000 0.330 25 Y C 0.543 176.364 175.900 -0.132 0.000 1.186 25 Y CA 0.389 58.458 58.100 -0.051 0.000 1.467 25 Y CB 0.479 38.929 38.460 -0.017 0.000 1.262 25 Y HN 0.532 nan 8.280 nan 0.000 0.550 26 T N 4.658 119.127 114.554 -0.143 0.000 2.864 26 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 26 T C -1.254 173.247 174.700 -0.331 0.000 1.166 26 T CA -0.718 61.185 62.100 -0.329 0.000 1.007 26 T CB 2.030 70.539 68.868 -0.598 0.000 1.219 26 T HN 0.549 nan 8.240 nan 0.000 0.506 27 I N -0.352 120.192 120.570 -0.044 0.000 3.093 27 I HA 0.585 4.754 4.170 -0.001 0.000 0.308 27 I C 0.568 176.855 176.117 0.283 0.000 1.303 27 I CA 0.281 61.684 61.300 0.172 0.000 0.975 27 I CB 1.698 39.785 38.000 0.146 0.000 1.286 27 I HN 0.913 nan 8.210 nan 0.000 0.459 28 G N 4.250 113.217 108.800 0.278 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G C -0.159 174.839 174.900 0.163 0.000 1.159 28 G CA 0.269 45.479 45.100 0.182 0.000 0.969 28 G HN 0.715 nan 8.290 nan 0.000 0.554 29 I N 2.682 123.301 120.570 0.082 0.000 2.448 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.284 29 I C 1.395 177.605 176.117 0.157 0.000 1.135 29 I CA 0.656 61.902 61.300 -0.091 0.000 1.207 29 I CB 0.204 37.801 38.000 -0.671 0.000 1.548 29 I HN 1.818 nan 8.210 nan 0.000 0.543 30 G N 2.746 111.719 108.800 0.288 0.000 2.249 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.273 30 G C 0.148 175.229 174.900 0.301 0.000 1.036 30 G CA 0.052 45.378 45.100 0.377 0.000 0.824 30 G HN 0.764 nan 8.290 nan 0.000 0.504 31 H N -0.324 118.844 119.070 0.163 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.697 176.025 175.328 0.000 0.000 1.165 31 H CA -0.823 55.267 56.048 0.069 0.000 1.450 31 H CB 0.344 30.160 29.762 0.090 0.000 1.488 31 H HN 0.339 nan 8.280 nan 0.000 0.478 32 L N 5.795 126.756 121.223 -0.436 0.000 2.462 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 32 L C -0.052 176.591 176.870 -0.377 0.000 1.166 32 L CA 0.522 55.175 54.840 -0.312 0.000 0.880 32 L CB 0.182 42.092 42.059 -0.248 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.126 124.276 121.223 -0.121 0.000 2.200 33 L HA 0.227 4.567 4.340 -0.001 0.000 0.200 33 L C 0.839 177.688 176.870 -0.035 0.000 1.072 33 L CA 0.847 55.676 54.840 -0.017 0.000 0.787 33 L CB -0.072 42.029 42.059 0.070 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -2.051 112.483 114.554 -0.033 0.000 2.831 34 T HA 0.180 4.530 4.350 -0.001 0.000 0.333 34 T C -0.548 174.069 174.700 -0.140 0.000 1.684 34 T CA -0.659 61.405 62.100 -0.061 0.000 1.049 34 T CB 1.382 70.257 68.868 0.011 0.000 1.518 34 T HN -0.010 nan 8.240 nan 0.000 0.491 35 K N 1.030 121.265 120.400 -0.275 0.000 2.404 35 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 35 K C 0.847 177.370 176.600 -0.127 0.000 1.023 35 K CA -0.103 55.875 56.287 -0.515 0.000 1.094 35 K CB 0.385 32.408 32.500 -0.795 0.000 0.841 35 K HN 0.450 nan 8.250 nan 0.000 0.523 36 S N 2.463 118.154 115.700 -0.016 0.000 2.549 36 S HA 0.061 4.530 4.470 -0.001 0.000 0.286 36 S C -1.457 173.240 174.600 0.161 0.000 1.314 36 S CA -1.297 56.943 58.200 0.066 0.000 1.062 36 S CB 0.645 63.883 63.200 0.062 0.000 0.865 36 S HN 0.072 nan 8.310 nan 0.000 0.498 37 P HA 0.045 nan 4.420 nan 0.000 0.242 37 P C 0.064 177.537 177.300 0.288 0.000 1.197 37 P CA 0.117 63.319 63.100 0.170 0.000 0.765 37 P CB -0.047 31.713 31.700 0.099 0.000 0.936 38 S N 0.527 116.366 115.700 0.232 0.000 2.439 38 S HA 0.172 4.641 4.470 -0.001 0.000 0.282 38 S C 1.068 175.707 174.600 0.064 0.000 1.170 38 S CA -0.745 57.544 58.200 0.149 0.000 1.054 38 S CB 0.189 63.429 63.200 0.066 0.000 0.956 38 S HN -0.109 nan 8.310 nan 0.000 0.490 39 L N 6.041 127.213 121.223 -0.085 0.000 2.131 39 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 39 L C 1.877 178.588 176.870 -0.264 0.000 1.092 39 L CA 1.845 56.397 54.840 -0.479 0.000 0.759 39 L CB -0.804 41.038 42.059 -0.361 0.000 0.903 39 L HN 0.660 nan 8.230 nan 0.000 0.435 40 N N 0.129 118.757 118.700 -0.119 0.000 2.166 40 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 40 N C 1.843 177.314 175.510 -0.065 0.000 1.019 40 N CA 1.493 54.497 53.050 -0.078 0.000 0.856 40 N CB -0.395 38.069 38.487 -0.039 0.000 0.993 40 N HN 0.534 nan 8.380 nan 0.000 0.426 41 A N 0.785 123.579 122.820 -0.044 0.000 1.933 41 A HA 0.031 4.350 4.320 -0.001 0.000 0.218 41 A C 2.339 179.903 177.584 -0.034 0.000 1.175 41 A CA 1.854 53.878 52.037 -0.021 0.000 0.628 41 A CB -0.766 18.240 19.000 0.010 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N -0.161 122.612 122.820 -0.078 0.000 1.902 42 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 42 A C 2.097 179.632 177.584 -0.082 0.000 1.181 42 A CA 1.782 53.769 52.037 -0.084 0.000 0.623 42 A CB -0.412 18.446 19.000 -0.236 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.086 120.245 120.400 -0.115 0.000 2.097 43 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 43 K C 2.359 178.937 176.600 -0.037 0.000 1.049 43 K CA 1.468 57.711 56.287 -0.073 0.000 0.933 43 K CB -0.176 32.275 32.500 -0.081 0.000 0.717 43 K HN 0.424 nan 8.250 nan 0.000 0.442 44 S N 1.047 116.727 115.700 -0.033 0.000 2.356 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 44 S C 1.704 176.302 174.600 -0.005 0.000 1.032 44 S CA 1.085 59.275 58.200 -0.016 0.000 1.005 44 S CB -0.132 63.059 63.200 -0.015 0.000 0.867 44 S HN 0.260 nan 8.310 nan 0.000 0.449 45 E N 1.071 121.272 120.200 0.001 0.000 2.085 45 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 45 E C 2.117 178.738 176.600 0.035 0.000 0.994 45 E CA 0.728 57.141 56.400 0.022 0.000 0.801 45 E CB -0.604 29.115 29.700 0.032 0.000 0.743 45 E HN 0.343 nan 8.360 nan 0.000 0.453 46 L N 1.913 123.152 121.223 0.026 0.000 2.017 46 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 46 L C 1.553 178.425 176.870 0.003 0.000 1.073 46 L CA 2.001 56.854 54.840 0.022 0.000 0.745 46 L CB -0.597 41.470 42.059 0.013 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.418 119.981 120.400 -0.002 0.000 2.144 47 D HA -0.223 4.416 4.640 -0.001 0.000 0.199 47 D C 2.127 178.425 176.300 -0.004 0.000 0.984 47 D CA 1.378 55.375 54.000 -0.005 0.000 0.834 47 D CB -0.114 40.681 40.800 -0.007 0.000 0.955 47 D HN 0.435 nan 8.370 nan 0.000 0.465 48 K N 0.718 121.119 120.400 0.001 0.000 2.026 48 K HA -0.099 4.220 4.320 -0.001 0.000 0.208 48 K C 1.989 178.590 176.600 0.002 0.000 1.048 48 K CA 1.376 57.665 56.287 0.003 0.000 0.929 48 K CB -0.052 32.452 32.500 0.008 0.000 0.713 48 K HN 0.029 nan 8.250 nan 0.000 0.439 49 A N 1.032 123.854 122.820 0.002 0.000 1.930 49 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 49 A C 1.953 179.514 177.584 -0.038 0.000 1.175 49 A CA 1.212 53.239 52.037 -0.017 0.000 0.627 49 A CB -0.288 18.689 19.000 -0.040 0.000 0.815 49 A HN 0.331 nan 8.150 nan 0.000 0.443 50 I N -1.735 118.816 120.570 -0.031 0.000 3.035 50 I HA 0.126 4.296 4.170 -0.001 0.000 0.271 50 I C 1.757 177.865 176.117 -0.015 0.000 1.190 50 I CA 1.339 62.622 61.300 -0.028 0.000 1.472 50 I CB -1.314 36.672 38.000 -0.024 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.972 111.766 108.800 -0.010 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G C 0.314 175.211 174.900 -0.005 0.000 1.018 51 G CA 0.446 45.542 45.100 -0.007 0.000 0.728 51 G HN 0.598 nan 8.290 nan 0.000 0.508 52 R N -1.918 118.578 120.500 -0.006 0.000 2.752 52 R HA 0.602 4.941 4.340 -0.001 0.000 0.271 52 R C -0.876 175.421 176.300 -0.005 0.000 1.026 52 R CA -1.046 55.051 56.100 -0.005 0.000 0.901 52 R CB 0.371 30.669 30.300 -0.004 0.000 1.243 52 R HN 0.072 nan 8.270 nan 0.000 0.463 53 N N 0.618 119.316 118.700 -0.005 0.000 2.420 53 N HA 0.090 4.830 4.740 -0.001 0.000 0.262 53 N C -0.183 175.325 175.510 -0.005 0.000 1.144 53 N CA -0.430 52.617 53.050 -0.006 0.000 0.952 53 N CB 0.721 39.204 38.487 -0.006 0.000 1.081 53 N HN 0.643 nan 8.380 nan 0.000 0.480 54 C N 2.306 121.603 119.300 -0.005 0.000 2.735 54 C HA 0.232 4.691 4.460 -0.001 0.000 0.271 54 C C 1.064 176.053 174.990 -0.003 0.000 1.281 54 C CA -0.424 58.592 59.018 -0.003 0.000 1.719 54 C CB -1.692 26.047 27.740 -0.001 0.000 2.024 54 C HN 0.903 nan 8.230 nan 0.000 0.566 55 N N 0.582 119.277 118.700 -0.008 0.000 2.708 55 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 55 N C 0.833 176.338 175.510 -0.009 0.000 1.017 55 N CA 1.361 54.405 53.050 -0.011 0.000 0.742 55 N CB -1.203 37.280 38.487 -0.007 0.000 0.943 55 N HN 0.882 nan 8.380 nan 0.000 0.539 56 G N -2.835 105.959 108.800 -0.011 0.000 2.159 56 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.256 56 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.256 56 G C -0.136 174.775 174.900 0.019 0.000 0.977 56 G CA 0.342 45.439 45.100 -0.006 0.000 0.652 56 G HN 0.882 nan 8.290 nan 0.000 0.531 57 V N 1.697 121.622 119.914 0.019 0.000 2.686 57 V HA 0.774 4.893 4.120 -0.001 0.000 0.306 57 V C 0.395 176.503 176.094 0.023 0.000 1.065 57 V CA -0.406 61.910 62.300 0.027 0.000 0.894 57 V CB 1.873 33.709 31.823 0.021 0.000 1.004 57 V HN 0.752 nan 8.190 nan 0.000 0.424 58 I N 1.038 121.626 120.570 0.030 0.000 3.206 58 I HA 0.904 5.073 4.170 -0.001 0.000 0.313 58 I C 0.224 176.355 176.117 0.023 0.000 1.103 58 I CA -0.662 60.652 61.300 0.023 0.000 0.985 58 I CB 2.569 40.582 38.000 0.023 0.000 1.240 58 I HN 0.643 nan 8.210 nan 0.000 0.464 59 T N -1.257 113.308 114.554 0.018 0.000 2.881 59 T HA 0.306 4.655 4.350 -0.001 0.000 0.278 59 T C 0.744 175.457 174.700 0.021 0.000 0.982 59 T CA -0.514 61.596 62.100 0.016 0.000 0.989 59 T CB 1.845 70.720 68.868 0.011 0.000 1.058 59 T HN 0.903 nan 8.240 nan 0.000 0.529 60 K N 0.112 120.523 120.400 0.018 0.000 2.057 60 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 60 K C 1.404 178.021 176.600 0.029 0.000 1.049 60 K CA 1.778 58.078 56.287 0.022 0.000 0.931 60 K CB -0.336 32.172 32.500 0.013 0.000 0.714 60 K HN 0.602 nan 8.250 nan 0.000 0.440 61 D N 0.863 121.275 120.400 0.021 0.000 2.117 61 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 61 D C 1.697 178.015 176.300 0.030 0.000 0.987 61 D CA 1.232 55.246 54.000 0.023 0.000 0.829 61 D CB -0.080 40.727 40.800 0.012 0.000 0.961 61 D HN 0.389 nan 8.370 nan 0.000 0.460 62 E N 0.506 120.719 120.200 0.023 0.000 2.077 62 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 62 E C 2.123 178.741 176.600 0.032 0.000 0.989 62 E CA 0.972 57.384 56.400 0.019 0.000 0.800 62 E CB -0.062 29.642 29.700 0.008 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.495 124.342 122.820 0.045 0.000 1.883 63 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 63 A C 1.934 179.598 177.584 0.133 0.000 1.186 63 A CA 1.733 53.813 52.037 0.072 0.000 0.624 63 A CB -0.491 18.546 19.000 0.061 0.000 0.822 63 A HN 0.186 nan 8.150 nan 0.000 0.444 64 E N -0.720 119.558 120.200 0.131 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.084 178.806 176.600 0.204 0.000 0.985 64 E CA 1.255 57.781 56.400 0.210 0.000 0.814 64 E CB -0.097 29.683 29.700 0.132 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.029 121.499 120.400 0.116 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.112 178.776 176.600 0.107 0.000 1.049 65 K CA 0.856 57.194 56.287 0.085 0.000 0.933 65 K CB -0.014 32.508 32.500 0.037 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.230 121.504 121.223 0.086 0.000 2.079 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 66 L C 2.399 179.433 176.870 0.274 0.000 1.081 66 L CA 1.363 56.240 54.840 0.061 0.000 0.752 66 L CB -0.474 41.503 42.059 -0.137 0.000 0.896 66 L HN 0.270 nan 8.230 nan 0.000 0.433 67 F N 0.993 121.050 119.950 0.179 0.000 2.102 67 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 67 F C 2.512 178.514 175.800 0.337 0.000 1.105 67 F CA 1.234 59.411 58.000 0.294 0.000 1.239 67 F CB -0.023 39.140 39.000 0.272 0.000 0.991 67 F HN 0.163 nan 8.300 nan 0.000 0.474 68 N N 0.671 119.530 118.700 0.266 0.000 2.069 68 N HA -0.231 4.508 4.740 -0.001 0.000 0.191 68 N C 1.695 177.294 175.510 0.149 0.000 1.031 68 N CA 1.767 54.940 53.050 0.204 0.000 0.852 68 N CB -0.662 37.889 38.487 0.108 0.000 1.018 68 N HN 0.529 nan 8.380 nan 0.000 0.423 69 Q N 0.292 120.174 119.800 0.137 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.062 177.127 176.000 0.108 0.000 0.978 69 Q CA 1.129 56.994 55.803 0.103 0.000 0.844 69 Q CB -0.019 28.770 28.738 0.084 0.000 0.898 69 Q HN 0.352 nan 8.270 nan 0.000 0.426 70 D N -0.154 120.352 120.400 0.177 0.000 2.149 70 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 70 D C 1.985 178.384 176.300 0.164 0.000 0.972 70 D CA 0.703 54.792 54.000 0.149 0.000 0.835 70 D CB -0.055 40.880 40.800 0.224 0.000 0.966 70 D HN 0.030 nan 8.370 nan 0.000 0.476 71 V N 1.503 121.507 119.914 0.151 0.000 2.295 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 71 V C 2.551 178.625 176.094 -0.035 0.000 1.049 71 V CA 1.811 64.092 62.300 -0.032 0.000 1.024 71 V CB -0.821 30.657 31.823 -0.574 0.000 0.648 71 V HN 0.177 nan 8.190 nan 0.000 0.447 72 A N 0.043 122.860 122.820 -0.004 0.000 1.908 72 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 72 A C 2.414 179.992 177.584 -0.010 0.000 1.181 72 A CA 2.236 54.275 52.037 0.003 0.000 0.627 72 A CB -0.811 18.209 19.000 0.032 0.000 0.818 72 A HN 0.592 nan 8.150 nan 0.000 0.445 73 A N -0.297 122.524 122.820 0.002 0.000 1.933 73 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 73 A C 2.478 180.041 177.584 -0.036 0.000 1.175 73 A CA 1.994 54.020 52.037 -0.018 0.000 0.628 73 A CB -0.918 18.070 19.000 -0.019 0.000 0.814 73 A HN 1.037 nan 8.150 nan 0.000 0.444 74 A N -0.497 122.312 122.820 -0.018 0.000 1.877 74 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 74 A C 2.227 179.772 177.584 -0.065 0.000 1.186 74 A CA 1.806 53.834 52.037 -0.016 0.000 0.620 74 A CB -0.929 18.118 19.000 0.079 0.000 0.822 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 V N -0.052 119.812 119.914 -0.083 0.000 2.307 75 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 75 V C 2.623 178.607 176.094 -0.183 0.000 1.045 75 V CA 2.087 64.286 62.300 -0.169 0.000 1.024 75 V CB -0.835 30.913 31.823 -0.126 0.000 0.651 75 V HN 0.495 nan 8.190 nan 0.000 0.449 76 R N 0.092 120.527 120.500 -0.108 0.000 2.096 76 R HA -0.178 4.161 4.340 -0.001 0.000 0.240 76 R C 2.455 178.699 176.300 -0.093 0.000 1.139 76 R CA 1.770 57.817 56.100 -0.088 0.000 0.952 76 R CB -0.960 29.309 30.300 -0.052 0.000 0.854 76 R HN 0.611 nan 8.270 nan 0.000 0.436 77 G N 1.026 109.775 108.800 -0.086 0.000 2.446 77 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 77 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 77 G C 1.485 176.331 174.900 -0.090 0.000 1.168 77 G CA 0.741 45.796 45.100 -0.075 0.000 0.771 77 G HN 0.215 nan 8.290 nan 0.000 0.551 78 I N 0.419 120.908 120.570 -0.134 0.000 2.179 78 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 78 I C 2.672 178.693 176.117 -0.160 0.000 1.088 78 I CA 0.837 62.039 61.300 -0.163 0.000 1.357 78 I CB -0.194 37.635 38.000 -0.285 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.043 121.060 121.223 -0.200 0.000 2.201 79 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 79 L C 2.322 179.150 176.870 -0.070 0.000 1.105 79 L CA 1.125 55.881 54.840 -0.139 0.000 0.775 79 L CB -0.472 41.506 42.059 -0.136 0.000 0.913 79 L HN 0.186 nan 8.230 nan 0.000 0.440 80 R N -0.503 119.959 120.500 -0.064 0.000 2.317 80 R HA 0.056 4.396 4.340 -0.001 0.000 0.208 80 R C 0.536 176.818 176.300 -0.029 0.000 0.914 80 R CA -0.122 55.955 56.100 -0.039 0.000 1.060 80 R CB 0.003 30.281 30.300 -0.037 0.000 1.015 80 R HN 0.183 nan 8.270 nan 0.000 0.498 81 N N 0.527 119.208 118.700 -0.032 0.000 2.437 81 N HA 0.124 4.863 4.740 -0.001 0.000 0.259 81 N C 0.383 175.889 175.510 -0.007 0.000 0.983 81 N CA -0.001 53.038 53.050 -0.019 0.000 0.937 81 N CB 1.757 40.231 38.487 -0.023 0.000 1.122 81 N HN 0.007 nan 8.380 nan 0.000 0.499 82 A N 4.607 127.426 122.820 -0.002 0.000 2.024 82 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 82 A C 1.881 179.472 177.584 0.011 0.000 1.164 82 A CA 1.273 53.313 52.037 0.005 0.000 0.643 82 A CB -0.054 18.949 19.000 0.004 0.000 0.806 82 A HN 0.708 nan 8.150 nan 0.000 0.451 83 K N -0.839 119.568 120.400 0.012 0.000 2.211 83 K HA 0.197 4.517 4.320 -0.001 0.000 0.201 83 K C 1.718 178.335 176.600 0.028 0.000 1.052 83 K CA 0.604 56.903 56.287 0.019 0.000 0.973 83 K CB -0.136 32.376 32.500 0.020 0.000 0.766 83 K HN 0.509 nan 8.250 nan 0.000 0.466 84 L N 0.794 122.031 121.223 0.025 0.000 2.162 84 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 84 L C 2.572 179.486 176.870 0.072 0.000 1.086 84 L CA 0.702 55.566 54.840 0.041 0.000 0.778 84 L CB -0.284 41.785 42.059 0.016 0.000 0.928 84 L HN 0.086 nan 8.230 nan 0.000 0.446 85 K N 0.750 121.176 120.400 0.045 0.000 2.032 85 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 85 K C -0.548 176.121 176.600 0.115 0.000 1.048 85 K CA 1.573 57.900 56.287 0.068 0.000 0.927 85 K CB -0.740 31.778 32.500 0.030 0.000 0.712 85 K HN 0.160 nan 8.250 nan 0.000 0.441 86 P HA -0.120 nan 4.420 nan 0.000 0.217 86 P C 1.503 178.854 177.300 0.086 0.000 1.150 86 P CA 1.036 64.179 63.100 0.072 0.000 0.832 86 P CB -0.033 31.693 31.700 0.042 0.000 0.787 87 V N -0.927 119.043 119.914 0.093 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.541 178.720 176.094 0.141 0.000 1.045 87 V CA 1.725 64.083 62.300 0.097 0.000 1.024 87 V CB -1.579 30.293 31.823 0.081 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.570 121.900 120.300 0.051 0.000 2.081 88 Y HA -0.301 4.247 4.550 -0.003 0.000 0.280 88 Y C 2.435 178.366 175.900 0.053 0.000 1.163 88 Y CA 2.259 60.393 58.100 0.056 0.000 1.135 88 Y CB -0.325 38.158 38.460 0.038 0.000 0.970 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.761 119.758 120.400 0.197 0.000 2.218 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 89 D C 2.391 178.705 176.300 0.023 0.000 0.976 89 D CA 1.560 55.623 54.000 0.104 0.000 0.853 89 D CB -0.454 40.418 40.800 0.120 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.533 115.189 115.700 0.036 0.000 2.461 90 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 90 S C 1.067 175.694 174.600 0.045 0.000 1.005 90 S CA -0.039 58.183 58.200 0.038 0.000 0.942 90 S CB -0.179 63.048 63.200 0.045 0.000 0.776 90 S HN 0.103 nan 8.310 nan 0.000 0.514 91 L N 2.518 123.742 121.223 0.002 0.000 2.439 91 L HA 0.375 4.715 4.340 -0.001 0.000 0.261 91 L C 0.337 177.161 176.870 -0.077 0.000 1.153 91 L CA -0.819 54.025 54.840 0.007 0.000 0.808 91 L CB 0.491 42.532 42.059 -0.030 0.000 1.126 91 L HN 0.370 nan 8.230 nan 0.000 0.460 92 D N 0.464 120.826 120.400 -0.063 0.000 2.371 92 D HA 0.207 4.846 4.640 -0.001 0.000 0.242 92 D C 0.886 177.085 176.300 -0.168 0.000 1.218 92 D CA -0.018 53.918 54.000 -0.107 0.000 0.945 92 D CB 0.917 41.651 40.800 -0.110 0.000 1.137 92 D HN 0.549 nan 8.370 nan 0.000 0.464 93 A N 0.503 123.241 122.820 -0.136 0.000 1.933 93 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 93 A C 2.116 179.604 177.584 -0.161 0.000 1.175 93 A CA 1.449 53.415 52.037 -0.118 0.000 0.628 93 A CB -0.939 18.038 19.000 -0.038 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N -0.179 119.577 119.914 -0.263 0.000 2.323 94 V HA -0.208 3.911 4.120 -0.001 0.000 0.244 94 V C 2.561 178.338 176.094 -0.529 0.000 1.041 94 V CA 2.029 64.019 62.300 -0.518 0.000 1.025 94 V CB -0.790 30.584 31.823 -0.747 0.000 0.656 94 V HN 0.514 nan 8.190 nan 0.000 0.451 95 R N -0.181 120.070 120.500 -0.415 0.000 2.120 95 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 95 R C 2.497 178.659 176.300 -0.231 0.000 1.123 95 R CA 1.109 57.004 56.100 -0.341 0.000 0.975 95 R CB -0.336 29.848 30.300 -0.194 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N -0.011 120.356 120.500 -0.223 0.000 2.105 96 R HA -0.145 4.195 4.340 -0.001 0.000 0.239 96 R C 2.373 178.642 176.300 -0.051 0.000 1.135 96 R CA 1.613 57.591 56.100 -0.204 0.000 0.967 96 R CB -0.436 29.593 30.300 -0.453 0.000 0.861 96 R HN 0.265 nan 8.270 nan 0.000 0.442 97 C N -0.141 119.088 119.300 -0.119 0.000 2.425 97 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 97 C C 2.905 177.796 174.990 -0.164 0.000 1.280 97 C CA 0.676 59.652 59.018 -0.070 0.000 1.744 97 C CB -0.980 26.786 27.740 0.043 0.000 1.989 97 C HN 0.600 nan 8.230 nan 0.000 0.491 98 A N 0.107 122.690 122.820 -0.395 0.000 1.908 98 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 98 A C 2.043 179.420 177.584 -0.344 0.000 1.181 98 A CA 1.735 53.397 52.037 -0.624 0.000 0.627 98 A CB -0.626 17.455 19.000 -1.532 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.445 99 L N -0.142 121.035 121.223 -0.077 0.000 2.056 99 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 99 L C 2.232 179.163 176.870 0.102 0.000 1.078 99 L CA 1.590 56.561 54.840 0.218 0.000 0.749 99 L CB -0.387 41.879 42.059 0.345 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.325 120.301 120.570 0.092 0.000 2.226 100 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 100 I C 2.375 178.527 176.117 0.058 0.000 1.100 100 I CA 1.345 62.684 61.300 0.066 0.000 1.374 100 I CB -0.612 37.415 38.000 0.045 0.000 1.057 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.382 120.092 118.700 0.016 0.000 2.069 101 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 101 N C 1.962 177.530 175.510 0.096 0.000 1.031 101 N CA 1.796 54.871 53.050 0.042 0.000 0.852 101 N CB -0.107 38.393 38.487 0.023 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N 0.010 119.615 119.600 0.008 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.219 178.458 176.300 -0.102 0.000 1.066 102 M CA 1.162 56.369 55.300 -0.154 0.000 1.107 102 M CB -0.219 32.161 32.600 -0.367 0.000 1.356 102 M HN -0.045 nan 8.290 nan 0.000 0.406 103 V N -0.239 119.657 119.914 -0.030 0.000 2.427 103 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 103 V C 2.101 178.230 176.094 0.058 0.000 1.051 103 V CA 1.668 63.962 62.300 -0.011 0.000 1.048 103 V CB -0.798 31.019 31.823 -0.010 0.000 0.666 103 V HN 0.344 nan 8.190 nan 0.000 0.456 104 F N 0.769 120.705 119.950 -0.025 0.000 2.095 104 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 104 F C 2.585 178.404 175.800 0.032 0.000 1.104 104 F CA 2.432 60.440 58.000 0.014 0.000 1.232 104 F CB -0.199 38.828 39.000 0.045 0.000 0.987 104 F HN 0.129 nan 8.300 nan 0.000 0.475 105 Q N -0.138 119.848 119.800 0.310 0.000 2.083 105 Q HA -0.162 4.177 4.340 -0.001 0.000 0.198 105 Q C 1.901 177.966 176.000 0.109 0.000 0.969 105 Q CA 1.914 57.865 55.803 0.246 0.000 0.838 105 Q CB -0.035 28.864 28.738 0.268 0.000 0.900 105 Q HN 0.635 nan 8.270 nan 0.000 0.436 106 M N -2.982 116.636 119.600 0.029 0.000 2.300 106 M HA 0.413 4.892 4.480 -0.001 0.000 0.313 106 M C 0.313 176.605 176.300 -0.013 0.000 0.988 106 M CA 0.465 55.773 55.300 0.013 0.000 1.012 106 M CB 1.698 34.288 32.600 -0.016 0.000 1.586 106 M HN 0.079 nan 8.290 nan 0.000 0.562 107 G N 1.894 110.672 108.800 -0.037 0.000 2.712 107 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 107 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 107 G C -0.407 174.468 174.900 -0.041 0.000 1.321 107 G CA -0.085 44.987 45.100 -0.046 0.000 0.813 107 G HN 0.516 nan 8.290 nan 0.000 0.599 108 E N 0.043 120.219 120.200 -0.040 0.000 2.077 108 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 108 E C 2.754 179.345 176.600 -0.015 0.000 0.989 108 E CA 2.183 58.563 56.400 -0.034 0.000 0.800 108 E CB -0.266 29.412 29.700 -0.036 0.000 0.746 108 E HN 0.587 nan 8.360 nan 0.000 0.452 109 T N 0.150 114.699 114.554 -0.008 0.000 2.720 109 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 109 T C 1.942 176.663 174.700 0.035 0.000 1.037 109 T CA 1.353 63.458 62.100 0.009 0.000 1.144 109 T CB -0.738 68.132 68.868 0.004 0.000 0.864 109 T HN 0.419 nan 8.240 nan 0.000 0.444 110 G N 1.046 109.870 108.800 0.040 0.000 2.433 110 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 110 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 110 G C 1.692 176.678 174.900 0.144 0.000 1.186 110 G CA 0.878 46.034 45.100 0.094 0.000 0.779 110 G HN 0.445 nan 8.290 nan 0.000 0.543 111 V N 1.627 121.548 119.914 0.010 0.000 2.515 111 V HA -0.068 4.051 4.120 -0.001 0.000 0.250 111 V C 3.271 179.394 176.094 0.048 0.000 1.058 111 V CA 1.713 63.957 62.300 -0.093 0.000 1.064 111 V CB -0.755 30.941 31.823 -0.213 0.000 0.675 111 V HN 0.460 nan 8.190 nan 0.000 0.461 112 A N 0.717 123.566 122.820 0.048 0.000 2.070 112 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 112 A C 2.254 179.894 177.584 0.094 0.000 1.159 112 A CA 1.606 53.677 52.037 0.057 0.000 0.656 112 A CB -0.830 18.187 19.000 0.029 0.000 0.800 112 A HN 0.555 nan 8.150 nan 0.000 0.453 113 G N -1.980 106.901 108.800 0.135 0.000 2.744 113 G HA2 0.102 4.062 3.960 -0.001 0.000 0.211 113 G HA3 0.102 4.062 3.960 -0.001 0.000 0.211 113 G C 0.496 175.470 174.900 0.123 0.000 1.143 113 G CA -0.158 45.004 45.100 0.103 0.000 0.788 113 G HN 0.453 nan 8.290 nan 0.000 0.534 114 F N 2.145 122.079 119.950 -0.026 0.000 2.668 114 F HA 0.134 4.660 4.527 -0.002 0.000 0.365 114 F C 2.007 177.790 175.800 -0.029 0.000 1.165 114 F CA -0.348 57.636 58.000 -0.026 0.000 1.344 114 F CB -0.059 38.913 39.000 -0.048 0.000 1.658 114 F HN -0.033 nan 8.300 nan 0.000 0.620 115 T N -0.709 113.893 114.554 0.080 0.000 2.720 115 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 115 T C 1.974 176.692 174.700 0.030 0.000 1.037 115 T CA 1.462 63.589 62.100 0.045 0.000 1.144 115 T CB -0.078 68.799 68.868 0.016 0.000 0.864 115 T HN 0.388 nan 8.240 nan 0.000 0.444 116 N N 1.007 119.718 118.700 0.018 0.000 2.216 116 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 116 N C 2.199 177.718 175.510 0.015 0.000 1.017 116 N CA 0.884 53.937 53.050 0.005 0.000 0.861 116 N CB -0.432 38.050 38.487 -0.009 0.000 0.986 116 N HN 0.276 nan 8.380 nan 0.000 0.428 117 S N 1.541 117.275 115.700 0.056 0.000 2.368 117 S HA 0.023 4.493 4.470 -0.001 0.000 0.225 117 S C 2.179 176.770 174.600 -0.015 0.000 1.030 117 S CA 0.634 58.864 58.200 0.049 0.000 0.999 117 S CB -0.261 63.031 63.200 0.153 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.062 122.290 121.223 0.010 0.000 2.083 118 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 118 L C 2.746 179.599 176.870 -0.028 0.000 1.083 118 L CA 1.268 56.096 54.840 -0.020 0.000 0.752 118 L CB -0.447 41.620 42.059 0.014 0.000 0.899 118 L HN 0.262 nan 8.230 nan 0.000 0.433 119 R N 0.442 120.929 120.500 -0.021 0.000 2.073 119 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 119 R C 2.337 178.597 176.300 -0.067 0.000 1.134 119 R CA 1.541 57.619 56.100 -0.036 0.000 0.952 119 R CB -0.168 30.114 30.300 -0.028 0.000 0.850 119 R HN 0.270 nan 8.270 nan 0.000 0.433 120 M N 0.563 120.121 119.600 -0.069 0.000 2.117 120 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 120 M C 2.267 178.471 176.300 -0.159 0.000 1.065 120 M CA 1.606 56.843 55.300 -0.104 0.000 1.114 120 M CB -0.255 32.304 32.600 -0.069 0.000 1.361 120 M HN 0.195 nan 8.290 nan 0.000 0.408 121 L N -0.343 120.815 121.223 -0.109 0.000 2.017 121 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 121 L C 2.656 179.457 176.870 -0.116 0.000 1.073 121 L CA 1.448 56.250 54.840 -0.063 0.000 0.745 121 L CB -0.715 41.323 42.059 -0.035 0.000 0.894 121 L HN 0.328 nan 8.230 nan 0.000 0.432 122 Q N 0.203 119.956 119.800 -0.079 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.091 178.005 176.000 -0.142 0.000 0.981 122 Q CA 1.657 57.419 55.803 -0.068 0.000 0.856 122 Q CB -0.016 28.699 28.738 -0.038 0.000 0.902 122 Q HN 0.485 nan 8.270 nan 0.000 0.425 123 Q N -0.120 119.563 119.800 -0.195 0.000 2.472 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.208 123 Q C -0.376 175.383 176.000 -0.401 0.000 0.958 123 Q CA 0.456 56.122 55.803 -0.229 0.000 0.932 123 Q CB 0.320 28.950 28.738 -0.180 0.000 1.007 123 Q HN 0.256 nan 8.270 nan 0.000 0.508 124 K N 0.415 120.398 120.400 -0.695 0.000 3.071 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.265 124 K C -0.713 175.110 176.600 -1.294 0.000 1.060 124 K CA 0.486 55.891 56.287 -1.470 0.000 0.767 124 K CB -1.272 30.690 32.500 -0.896 0.000 1.241 124 K HN 0.259 nan 8.250 nan 0.000 0.486 125 R N 0.213 120.248 120.500 -0.774 0.000 3.570 125 R HA 0.091 4.431 4.340 -0.001 0.000 0.233 125 R C 0.649 176.816 176.300 -0.222 0.000 1.492 125 R CA -0.273 55.583 56.100 -0.406 0.000 1.504 125 R CB -0.162 30.006 30.300 -0.221 0.000 1.314 125 R HN 0.313 nan 8.270 nan 0.000 0.687 126 W N 0.370 121.670 121.300 -0.001 0.000 2.381 126 W HA -0.135 4.526 4.660 0.000 0.000 0.301 126 W C 1.235 177.765 176.519 0.018 0.000 1.205 126 W CA 0.295 57.647 57.345 0.013 0.000 1.285 126 W CB 0.108 29.584 29.460 0.026 0.000 1.133 126 W HN 0.358 nan 8.180 nan 0.000 0.521 127 D N 0.235 120.768 120.400 0.221 0.000 2.117 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 127 D C 1.790 178.142 176.300 0.087 0.000 0.982 127 D CA 1.368 55.451 54.000 0.138 0.000 0.828 127 D CB -0.450 40.407 40.800 0.095 0.000 0.967 127 D HN 0.235 nan 8.370 nan 0.000 0.464 128 E N 0.518 120.748 120.200 0.050 0.000 2.077 128 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 128 E C 2.092 178.710 176.600 0.030 0.000 0.989 128 E CA 1.041 57.453 56.400 0.019 0.000 0.800 128 E CB -0.086 29.604 29.700 -0.016 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.577 124.424 122.820 0.044 0.000 1.883 129 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 129 A C 2.419 180.052 177.584 0.081 0.000 1.186 129 A CA 1.841 53.906 52.037 0.045 0.000 0.624 129 A CB -0.771 18.262 19.000 0.054 0.000 0.822 129 A HN 0.304 nan 8.150 nan 0.000 0.444 130 A N -0.622 122.272 122.820 0.124 0.000 1.908 130 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 130 A C 2.251 179.884 177.584 0.082 0.000 1.181 130 A CA 1.868 53.989 52.037 0.139 0.000 0.627 130 A CB -1.030 18.062 19.000 0.153 0.000 0.818 130 A HN 0.413 nan 8.150 nan 0.000 0.445 131 V N 1.153 121.095 119.914 0.047 0.000 2.287 131 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 131 V C 2.528 178.622 176.094 -0.001 0.000 1.053 131 V CA 2.258 64.559 62.300 0.001 0.000 1.027 131 V CB -0.917 30.907 31.823 0.000 0.000 0.646 131 V HN 0.760 nan 8.190 nan 0.000 0.447 132 N N 0.025 118.743 118.700 0.030 0.000 2.188 132 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 132 N C 1.902 177.474 175.510 0.103 0.000 1.018 132 N CA 1.297 54.371 53.050 0.040 0.000 0.858 132 N CB -0.056 38.453 38.487 0.036 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.853 122.182 121.223 0.176 0.000 2.127 133 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 133 L C 2.445 179.533 176.870 0.364 0.000 1.089 133 L CA 1.212 56.276 54.840 0.374 0.000 0.757 133 L CB -0.347 41.962 42.059 0.417 0.000 0.899 133 L HN 0.177 nan 8.230 nan 0.000 0.434 134 A N -0.601 122.251 122.820 0.054 0.000 2.168 134 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 134 A C 1.304 178.750 177.584 -0.230 0.000 1.152 134 A CA 0.634 52.468 52.037 -0.337 0.000 0.716 134 A CB -0.245 18.291 19.000 -0.773 0.000 0.794 134 A HN 0.257 nan 8.150 nan 0.000 0.465 135 K N 1.804 122.176 120.400 -0.045 0.000 2.502 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 135 K C -0.610 176.013 176.600 0.038 0.000 1.249 135 K CA 0.203 56.478 56.287 -0.019 0.000 1.193 135 K CB -0.141 32.341 32.500 -0.029 0.000 1.674 135 K HN 0.494 nan 8.250 nan 0.000 0.302 136 S N -1.266 114.511 115.700 0.128 0.000 2.550 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.270 136 S C 0.531 175.276 174.600 0.242 0.000 1.145 136 S CA -1.166 57.145 58.200 0.185 0.000 0.852 136 S CB 2.027 65.479 63.200 0.418 0.000 1.119 136 S HN 0.459 nan 8.310 nan 0.000 0.465 137 R N 0.017 120.639 120.500 0.203 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 137 R C 1.858 178.341 176.300 0.305 0.000 1.136 137 R CA 2.250 58.474 56.100 0.207 0.000 0.959 137 R CB -0.505 29.894 30.300 0.164 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.698 122.130 121.300 0.219 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.946 178.595 176.519 0.216 0.000 1.241 138 W CA 2.076 59.565 57.345 0.241 0.000 1.264 138 W CB -1.150 28.523 29.460 0.355 0.000 1.154 138 W HN 0.231 nan 8.180 nan 0.000 0.483 139 Y N 1.648 121.932 120.300 -0.026 0.000 2.145 139 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 139 Y C 2.477 178.283 175.900 -0.157 0.000 1.145 139 Y CA 2.671 60.589 58.100 -0.303 0.000 1.148 139 Y CB -0.979 37.399 38.460 -0.136 0.000 0.981 139 Y HN -0.024 nan 8.280 nan 0.000 0.507 140 N N -0.225 118.547 118.700 0.119 0.000 2.166 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 140 N C 1.563 177.041 175.510 -0.053 0.000 1.019 140 N CA 1.413 54.490 53.050 0.045 0.000 0.856 140 N CB -0.124 38.429 38.487 0.111 0.000 0.993 140 N HN 0.519 nan 8.380 nan 0.000 0.426 141 Q N -0.224 119.563 119.800 -0.022 0.000 2.163 141 Q HA 0.018 4.358 4.340 -0.001 0.000 0.198 141 Q C 0.719 176.676 176.000 -0.072 0.000 0.954 141 Q CA 0.890 56.682 55.803 -0.017 0.000 0.851 141 Q CB -0.027 28.742 28.738 0.051 0.000 0.928 141 Q HN 0.409 nan 8.270 nan 0.000 0.459 142 T N -1.762 112.702 114.554 -0.150 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.297 142 T C -2.270 172.196 174.700 -0.390 0.000 1.640 142 T CA -1.524 60.461 62.100 -0.192 0.000 1.631 142 T CB 1.328 70.149 68.868 -0.078 0.000 0.928 142 T HN -0.087 nan 8.240 nan 0.000 0.688 143 P HA -0.039 nan 4.420 nan 0.000 0.217 143 P C 1.081 178.079 177.300 -0.505 0.000 1.151 143 P CA 0.899 63.563 63.100 -0.727 0.000 0.828 143 P CB 0.265 31.573 31.700 -0.653 0.000 0.788 144 N N 0.060 118.580 118.700 -0.301 0.000 2.142 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 144 N C 2.021 177.420 175.510 -0.186 0.000 1.023 144 N CA 0.908 53.834 53.050 -0.208 0.000 0.852 144 N CB -0.828 37.573 38.487 -0.144 0.000 0.998 144 N HN 0.168 nan 8.380 nan 0.000 0.424 145 R N 0.754 121.157 120.500 -0.162 0.000 2.075 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 145 R C 1.937 178.174 176.300 -0.105 0.000 1.126 145 R CA 1.345 57.401 56.100 -0.073 0.000 0.963 145 R CB -0.202 30.110 30.300 0.019 0.000 0.858 145 R HN 0.170 nan 8.270 nan 0.000 0.435 146 A N 1.243 123.837 122.820 -0.377 0.000 1.902 146 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 146 A C 1.993 179.445 177.584 -0.220 0.000 1.181 146 A CA 1.571 53.200 52.037 -0.680 0.000 0.623 146 A CB -0.326 17.823 19.000 -1.418 0.000 0.818 146 A HN 0.346 nan 8.150 nan 0.000 0.443 147 K N -0.595 119.707 120.400 -0.164 0.000 2.057 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 147 K C 2.331 178.932 176.600 0.003 0.000 1.049 147 K CA 1.502 57.786 56.287 -0.005 0.000 0.931 147 K CB -0.185 32.292 32.500 -0.037 0.000 0.714 147 K HN 0.410 nan 8.250 nan 0.000 0.440 148 R N 0.330 120.796 120.500 -0.057 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 148 R C 2.320 178.683 176.300 0.106 0.000 1.134 148 R CA 1.343 57.386 56.100 -0.095 0.000 0.952 148 R CB -0.461 29.625 30.300 -0.357 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.378 121.415 119.914 0.205 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.258 178.499 176.094 0.245 0.000 1.047 149 V CA 1.637 64.091 62.300 0.257 0.000 1.035 149 V CB -0.362 31.736 31.823 0.458 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N -0.092 120.683 120.570 0.341 0.000 2.226 150 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 150 I C 2.526 178.785 176.117 0.237 0.000 1.100 150 I CA 1.734 63.267 61.300 0.388 0.000 1.374 150 I CB -0.605 37.586 38.000 0.320 0.000 1.057 150 I HN 0.291 nan 8.210 nan 0.000 0.413 151 T N 0.104 114.739 114.554 0.135 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 151 T C 1.878 176.588 174.700 0.016 0.000 1.044 151 T CA 1.955 64.097 62.100 0.070 0.000 1.139 151 T CB -0.292 68.597 68.868 0.035 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.411 115.960 114.554 -0.009 0.000 2.746 152 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 152 T C 1.597 176.151 174.700 -0.244 0.000 1.039 152 T CA 1.037 63.027 62.100 -0.184 0.000 1.142 152 T CB -0.540 68.189 68.868 -0.232 0.000 0.866 152 T HN 0.399 nan 8.240 nan 0.000 0.444 153 F N 1.004 120.893 119.950 -0.102 0.000 2.186 153 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 153 F C 2.781 178.454 175.800 -0.212 0.000 1.090 153 F CA 0.783 58.699 58.000 -0.139 0.000 1.307 153 F CB -0.107 38.917 39.000 0.041 0.000 1.019 153 F HN -0.037 nan 8.300 nan 0.000 0.489 154 R N 0.240 120.803 120.500 0.106 0.000 2.092 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 154 R C 2.035 178.254 176.300 -0.136 0.000 1.119 154 R CA 1.962 58.103 56.100 0.068 0.000 0.970 154 R CB -0.310 30.053 30.300 0.106 0.000 0.864 154 R HN 0.352 nan 8.270 nan 0.000 0.440 155 T N -4.746 109.694 114.554 -0.189 0.000 2.990 155 T HA 0.205 4.554 4.350 -0.001 0.000 0.249 155 T C 1.261 175.759 174.700 -0.336 0.000 1.039 155 T CA 0.447 62.418 62.100 -0.214 0.000 1.036 155 T CB 0.690 69.488 68.868 -0.117 0.000 0.994 155 T HN 0.347 nan 8.240 nan 0.000 0.489 156 G N 2.068 110.607 108.800 -0.434 0.000 2.203 156 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.263 156 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.263 156 G C 0.242 174.901 174.900 -0.402 0.000 1.012 156 G CA 0.925 45.747 45.100 -0.462 0.000 0.749 156 G HN 1.262 nan 8.290 nan 0.000 0.512 157 T N -4.624 109.719 114.554 -0.351 0.000 2.926 157 T HA 0.583 4.933 4.350 -0.001 0.000 0.289 157 T C 0.415 174.932 174.700 -0.304 0.000 1.054 157 T CA -0.600 61.332 62.100 -0.280 0.000 1.015 157 T CB 1.375 70.186 68.868 -0.095 0.000 1.167 157 T HN 0.289 nan 8.240 nan 0.000 0.526 158 W N 0.295 121.596 121.300 0.001 0.000 3.305 158 W HA 0.257 4.917 4.660 -0.000 0.000 0.392 158 W C 0.779 177.352 176.519 0.090 0.000 1.121 158 W CA -0.610 56.770 57.345 0.059 0.000 1.909 158 W CB 0.069 29.547 29.460 0.030 0.000 1.065 158 W HN 0.737 nan 8.180 nan 0.000 0.714 159 D N 0.755 121.278 120.400 0.205 0.000 2.182 159 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 159 D C 2.192 178.558 176.300 0.110 0.000 0.986 159 D CA 1.497 55.578 54.000 0.134 0.000 0.847 159 D CB -0.322 40.514 40.800 0.060 0.000 0.942 159 D HN 0.188 nan 8.370 nan 0.000 0.467 160 A N -1.069 121.817 122.820 0.109 0.000 2.206 160 A HA -0.054 4.266 4.320 -0.001 0.000 0.211 160 A C 1.140 178.590 177.584 -0.222 0.000 1.158 160 A CA 0.585 52.583 52.037 -0.065 0.000 0.761 160 A CB -0.306 18.606 19.000 -0.148 0.000 0.801 160 A HN 0.264 nan 8.150 nan 0.000 0.473 161 Y N -0.407 119.969 120.300 0.127 0.000 2.430 161 Y HA 0.211 4.760 4.550 -0.001 0.000 0.254 161 Y C 1.157 177.081 175.900 0.040 0.000 1.088 161 Y CA -0.386 57.768 58.100 0.090 0.000 1.267 161 Y CB 0.372 38.909 38.460 0.129 0.000 1.204 161 Y HN 0.027 nan 8.280 nan 0.000 0.515 162 K N 0.000 120.512 120.400 0.187 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.564 32.500 0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543